DFT calculations and parameterization of the approximate valence bond method to describe the phosphoryl transfer reaction in a model system

Abstract

AbstractDensity functional theory (DFT) calculations have been performed at the B3LYP/6‐31G+(d,p) level for a model phosphodiester system to describe a transphosphorylation reaction that mimics the phosphoryl transfer process in serine/threonine protein kinases. The DFT energy and electrostatic potential data have been used to extend the parameterization of the approximate valence bond (AVB) method. AVB mimics well the DFT results and is planned for use as a fast potential energy generator to simulate phosphoryl transfer processes in protein kinases using the quantum classic molecular dynamics approach. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002